1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one

C13H25NO3 — CID 113237956

IUPAC1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(CC(O)COC)CC1
InChIInChI=1S/C13H25NO3/c1-3-4-11-5-6-13(16)14(8-7-11)9-12(15)10-17-2/h11-12,15H,3-10H2,1-2H3
InChIKeyUUHRDPVTGUARGC-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.42
Rot. Bonds6

About 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one

1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one (PubChem CID 113237956) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one
PubChem CID113237956
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(CC(O)COC)CC1
InChIInChI=1S/C13H25NO3/c1-3-4-11-5-6-13(16)14(8-7-11)9-12(15)10-17-2/h11-12,15H,3-10H2,1-2H3
InChIKeyUUHRDPVTGUARGC-UHFFFAOYSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-hydroxypropyl]-5-propylazepan-2-one
CID 103935393
1-[3-methoxy-2-(propylamino)propyl]-5-propylazepan-2-one
CID 107506266
5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 103676736
1-(2-cyclohexyl-2-hydroxyethyl)-5-propylazepan-2-one
CID 104753272
5-ethyl-1-[(2R)-2-hydroxypropyl]azepan-2-one
CID 103935391
1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one
CID 78992720
1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
CID 115773415
1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propylazepan-2-one
CID 104747771
1-(3-methylsulfanylpropyl)-5-propylazepan-2-one
CID 103857956
1-[(2R)-2-aminopropyl]-5-ethylazepan-2-one
CID 103934825
5-propyl-1-[2-(propylaminomethyl)prop-2-enyl]azepan-2-one
CID 103072526
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one
CID 103072525

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one?
The IUPAC name of 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one (CID 113237956) is 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one.
What is the SMILES notation for 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one?
The canonical SMILES for 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one is CCCC1CCC(=O)N(CC(O)COC)CC1.
What is the InChIKey of 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one?
The InChIKey is UUHRDPVTGUARGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-4-11-5-6-13(16)14(8-7-11)9-12(15)10-17-2/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one?
1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one has a molecular weight of 243.35 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one is sourced from PubChem (CID 113237956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).